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NCID-ZINC01619313

 MMsINC code: MMs02267894
Type: Neutral
Formula: C15H15NO4
SMILES:   O(CCCOc1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H15NO4/c17-16(18)13-6-4-9-15(12-13)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9,12H,5,10-11H2

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Potential Energy
Epot(MMFF94)=73.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -4.27198  SlogP: 3.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00643714  Sterimol/B1: 2.37353  Sterimol/B2: 2.37834  Sterimol/B3: 3.71798
  Sterimol/B4: 4.69232  Sterimol/L: 18.7314 
 
 Surface and Volume Properties
  Accessible surface: 534.845  Positive charged surface: 280.057  Negative charged surface: 254.788  Volume: 257.875
  Hydrophobic surface: 438.503  Hydrophilic surface: 96.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.